ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 19:06:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.03 0.40 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 19:06:44 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.04 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 0 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 19:06:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.02 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 0 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr18-2024 19:06:45 Nodes: 1 Procs: 1 Apr18-2024 19:06:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 19:06:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 0 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr18-2024 19:06:45 Nodes: 1 Procs: 1 Apr18-2024 19:06:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr18-2024 19:06:47 Nodes: 1 Procs: 1 Apr18-2024 19:06:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 19:06:48 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 0 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr18-2024 19:06:45 Nodes: 1 Procs: 1 Apr18-2024 19:06:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr18-2024 19:06:47 Nodes: 1 Procs: 1 Apr18-2024 19:06:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr18-2024 19:06:48 Nodes: 1 Procs: 1 Apr18-2024 19:06:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 19:06:51 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2175.7309609999993 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Apr18-2024 19:06:49 1 1 Tungsten TZP 4d t21.O ADF 2019 Apr18-2024 19:06:47 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr18-2024 19:06:46 1 1 Tantalum TZP 4d t21.P ADF 2019 Apr18-2024 19:06:44 1 1 Phosphorus TZP 1s t21.H ADF 2019 Apr18-2024 19:06:43 1 1 Hydrogen TZP 1 1 -12.73645989 0.28146592 0.00100000 F 0.11421640 0.00066667 F 0.28146592 0.11421640 0.17118461 0.01000000 F 0.05557595 0.00666667 F Cartesian 2175.7309609999993 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218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.508 -7.413 -7.380 -7.347 -7.270 -7.194 -7.167 -6.877 -6.510 -6.499 -4.251 -4.073 -3.716 -3.385 -3.315 -3.244 -3.167 -3.104 -2.976 -2.848 A A A A A A A A A A A A A A A A A A A A 0.00000000049696 0.00041120586359 0.00031417844168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 74 74 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 73 73 15 1 1 1 0.389127 -2.367957 2.844200 0.019877 2.313357 -2.519480 2.342422 -2.544640 0.051328 2.425928 2.755321 0.030906 -2.374053 2.749331 0.396894 -2.531866 0.028057 2.444104 2.820780 0.347991 -2.370419 3.468620 -3.799360 -0.283370 3.561882 4.045896 0.176954 -3.596490 3.879167 -0.057061 0.839961 -0.919403 0.928639 -0.956992 -0.843847 -0.963638 0.929629 0.910988 -0.831199 -0.903556 0.922571 0.934302 -3.138821 -1.101141 0.998533 2.736404 -1.223698 -1.355484 4.163966 0.235044 3.571894 3.151226 1.374219 1.108213 0.188772 3.645006 4.126013 1.379663 1.208640 3.186961 -1.124720 0.958308 -3.247626 -1.180405 -1.326918 2.841973 -1.316564 2.710334 -1.182847 -0.215144 3.529648 -3.705391 1.165420 3.181590 1.291481 0.866338 -3.147818 -1.044752 3.325000 -1.533473 1.323727 3.993046 -0.031084 -3.576719 3.567254 1.690584 -1.434063 -3.374278 1.521555 1.384090 1.725380 -1.433143 3.604502 1.515657 1.254705 -3.346282 -1.549367 1.355162 3.405640 -3.768910 -0.303000 3.589303 -1.454273 3.590203 1.685654 1.320859 -3.373083 1.576084 1.395717 3.294227 -1.514398 0.003438 -3.574104 4.015244 0.001503 2.473924 2.828533 2.797381 0.030826 2.486845 -0.090952 -0.059809 -0.047793 -1.508910 1.166292 -4.124260 -3.953495 -1.596403 1.223100 1.077045 -3.975369 -1.524736 1 3 -3 0.389127 -2.367957 2.844200 Rho 0.4361416E+07 3,-3 2 3 -3 0.019877 2.313357 -2.519480 Rho 0.4361414E+07 3,-3 3 3 -3 2.342422 -2.544640 0.051328 Rho 0.4361414E+07 3,-3 4 3 -3 2.425928 2.755321 0.030906 Rho 0.4361415E+07 3,-3 5 3 -3 -2.374053 2.749331 0.396894 Rho 0.4361416E+07 3,-3 6 3 -3 -2.531866 0.028057 2.444104 Rho 0.4361414E+07 3,-3 7 3 -3 2.820780 0.347991 -2.370419 Rho 0.4361416E+07 3,-3 8 3 -3 3.468620 -3.799360 -0.283370 Rho 0.3194326E+03 3,-3 9 3 -3 3.561882 4.045896 0.176954 Rho 0.3193966E+03 3,-3 10 3 -3 -3.596490 3.879167 -0.057061 Rho 0.3194029E+03 3,-3 11 3 -3 0.839961 -0.919403 0.928639 Rho 0.3187692E+03 3,-3 12 3 -3 -0.956992 -0.843847 -0.963638 Rho 0.3190500E+03 3,-3 13 3 -3 0.929629 0.910988 -0.831199 Rho 0.3187935E+03 3,-3 14 3 -3 -0.903556 0.922571 0.934302 Rho 0.3187669E+03 3,-3 15 3 -3 -3.138821 -1.101141 0.998533 Rho 0.3187863E+03 3,-3 16 3 -3 2.736404 -1.223698 -1.355484 Rho 0.3188008E+03 3,-3 17 3 -3 4.163966 0.235044 3.571894 Rho 0.3192516E+03 3,-3 18 3 -3 3.151226 1.374219 1.108213 Rho 0.3188512E+03 3,-3 19 3 -3 0.188772 3.645006 4.126013 Rho 0.3192481E+03 3,-3 20 3 -3 1.379663 1.208640 3.186961 Rho 0.3188378E+03 3,-3 21 3 -3 -1.124720 0.958308 -3.247626 Rho 0.3187687E+03 3,-3 22 3 -3 -1.180405 -1.326918 2.841973 Rho 0.3187970E+03 3,-3 23 3 -3 -1.316564 2.710334 -1.182847 Rho 0.3187936E+03 3,-3 24 3 -3 -0.215144 3.529648 -3.705391 Rho 0.3194617E+03 3,-3 25 3 -3 1.165420 3.181590 1.291481 Rho 0.3189084E+03 3,-3 26 3 -3 0.866338 -3.147818 -1.044752 Rho 0.3187943E+03 3,-3 27 3 -3 3.325000 -1.533473 1.323727 Rho 0.3189554E+03 3,-3 28 3 -3 3.993046 -0.031084 -3.576719 Rho 0.3194046E+03 3,-3 29 3 -3 3.567254 1.690584 -1.434063 Rho 0.3190969E+03 3,-3 30 3 -3 -3.374278 1.521555 1.384090 Rho 0.3189863E+03 3,-3 31 3 -3 1.725380 -1.433143 3.604502 Rho 0.3190641E+03 3,-3 32 3 -3 1.515657 1.254705 -3.346282 Rho 0.3189805E+03 3,-3 33 3 -3 -1.549367 1.355162 3.405640 Rho 0.3189461E+03 3,-3 34 3 -3 -3.768910 -0.303000 3.589303 Rho 0.3194367E+03 3,-3 35 3 -3 -1.454273 3.590203 1.685654 Rho 0.3190969E+03 3,-3 36 3 -3 1.320859 -3.373083 1.576084 Rho 0.3189821E+03 3,-3 37 3 -3 1.395717 3.294227 -1.514398 Rho 0.3189702E+03 3,-3 38 3 -3 0.003438 -3.574104 4.015244 Rho 0.3194016E+03 3,-3 39 3 -3 0.001503 2.473924 2.828533 Rho 0.3882646E+07 3,-3 40 3 -3 2.797381 0.030826 2.486845 Rho 0.3882646E+07 3,-3 41 3 -3 -0.090952 -0.059809 -0.047793 Rho 0.2439642E+04 3,-3 42 3 -3 -1.508910 1.166292 -4.124260 Rho 0.4573758E+00 3,-3 43 3 -3 -3.953495 -1.596403 1.223100 Rho 0.4598214E+00 3,-3 44 3 -3 1.077045 -3.975369 -1.524736 Rho 0.4604103E+00 3,-3 45 3 +1 -0.573093 1.535011 -0.544717 Rho 0.1064665E-01 |GRAD(Rho)| 0.6628223E-17 GRAD(Rho)x -0.4305143E-17 GRAD(Rho)y 0.4467172E-17 GRAD(Rho)z -0.2333121E-17 Laplacian 0.4598238E-01 (-1/4)Del**2(Rho)) -0.1149559E-01 Diamond 0.1667538E-02 Metallicity 0.7721643E+00 Ellipticity -0.1424719E+01 Gb(Abramov) 0.9143145E-02 Vb(Abramov) -0.6790694E-02 Hb(Abramov) 0.2352450E-02 Ex_ueg -0.1729825E-02 Ec_ueg -0.3974595E-03 Delta_ex -0.2225466E-02 Delta_ec 0.6595733E-03 Delta_et -0.4751200E-02 Pxc 0.4352204E+01 Qxc -0.3374100E+01 3,+1 46 3 -1 -3.202398 -0.150434 3.064590 Rho 0.2565898E+00 |GRAD(Rho)| 0.2984870E-13 GRAD(Rho)x 0.2152575E-13 GRAD(Rho)y 0.5855505E-14 GRAD(Rho)z -0.1983179E-13 Laplacian 0.9502753E+00 (-1/4)Del**2(Rho)) -0.2375688E+00 Diamond 0.3629660E+01 Metallicity 0.7513275E+01 Ellipticity 0.5249691E-02 Gb(Abramov) 0.4558658E+00 Vb(Abramov) -0.6741629E+00 Hb(Abramov) -0.2182970E+00 Ex_ueg -0.1204215E+00 Ec_ueg -0.1559345E-01 Delta_ex -0.1167797E+00 Delta_ec 0.2046207E-01 Delta_et -0.2833694E+00 Pxc 0.7722573E+01 Qxc -0.5707133E+01 3,-1 47 3 -1 -1.683911 0.464370 1.651337 Rho 0.4894918E-01 |GRAD(Rho)| 0.1950369E-13 GRAD(Rho)x -0.1335154E-13 GRAD(Rho)y -0.6698231E-14 GRAD(Rho)z 0.1254050E-13 Laplacian 0.1855598E+00 (-1/4)Del**2(Rho)) -0.4638995E-01 Diamond 0.8980137E-01 Metallicity 0.2432418E+01 Ellipticity 0.1828500E-01 Gb(Abramov) 0.4973326E-01 Vb(Abramov) -0.5307657E-01 Hb(Abramov) -0.3343311E-02 Ex_ueg -0.1322449E-01 Ec_ueg -0.2356871E-02 Delta_ex -0.1512213E-01 Delta_ec 0.5404222E-02 Delta_et -0.5663727E-01 Pxc 0.5611036E+01 Qxc -0.2798207E+01 3,-1 48 3 -1 -2.954578 0.821243 1.875240 Rho 0.1191493E+00 |GRAD(Rho)| 0.4568492E-15 GRAD(Rho)x 0.2795751E-15 GRAD(Rho)y -0.2425631E-15 GRAD(Rho)z 0.2677912E-15 Laplacian 0.4550005E+00 (-1/4)Del**2(Rho)) -0.1137501E+00 Diamond 0.7118464E+00 Metallicity 0.4369386E+01 Ellipticity 0.6093447E-02 Gb(Abramov) 0.1586698E+00 Vb(Abramov) -0.2035895E+00 Hb(Abramov) -0.4491966E-01 Ex_ueg -0.4330191E-01 Ec_ueg -0.6498990E-02 Delta_ex -0.4638550E-01 Delta_ec 0.1250790E-01 Delta_et -0.1610640E+00 Pxc 0.6662867E+01 Qxc -0.3708495E+01 3,-1 49 3 -1 -1.994637 0.738835 2.938916 Rho 0.1545971E+00 |GRAD(Rho)| 0.2378109E-15 GRAD(Rho)x 0.1604619E-16 GRAD(Rho)y 0.1683495E-15 GRAD(Rho)z 0.1671975E-15 Laplacian 0.6299636E+00 (-1/4)Del**2(Rho)) -0.1574909E+00 Diamond 0.1318228E+01 Metallicity 0.4871170E+01 Ellipticity 0.3723355E-01 Gb(Abramov) 0.2328548E+00 Vb(Abramov) -0.3082186E+00 Hb(Abramov) -0.7536386E-01 Ex_ueg -0.6128020E-01 Ec_ueg -0.8738442E-02 Delta_ex -0.6810415E-01 Delta_ec 0.1576925E-01 Delta_et -0.2105590E+00 Pxc 0.7012715E+01 Qxc -0.4318795E+01 3,-1 50 3 +1 -0.866786 1.428467 2.156645 Rho 0.2373692E-01 |GRAD(Rho)| 0.1243841E-15 GRAD(Rho)x -0.1047425E-15 GRAD(Rho)y -0.6269296E-16 GRAD(Rho)z 0.2387485E-16 Laplacian 0.8920337E-01 (-1/4)Del**2(Rho)) -0.2230084E-01 Diamond 0.8776383E-02 Metallicity 0.1514512E+01 Ellipticity -0.2039161E+01 Gb(Abramov) 0.2049638E-01 Vb(Abramov) -0.1869191E-01 Hb(Abramov) 0.1804467E-02 Ex_ueg -0.5038303E-02 Ec_ueg -0.1025333E-02 Delta_ex -0.5228925E-02 Delta_ec 0.1080079E-02 Delta_et -0.9529440E-02 Pxc 0.4913822E+01 Qxc -0.4841243E+01 3,+1 51 3 -1 -1.805279 2.719074 -0.442233 Rho 0.1518219E+00 |GRAD(Rho)| 0.2290631E-14 GRAD(Rho)x -0.7299798E-15 GRAD(Rho)y -0.1968145E-14 GRAD(Rho)z 0.9168014E-15 Laplacian 0.6531493E+00 (-1/4)Del**2(Rho)) -0.1632873E+00 Diamond 0.1343762E+01 Metallicity 0.4558529E+01 Ellipticity 0.2135416E-01 Gb(Abramov) 0.2329166E+00 Vb(Abramov) -0.3025458E+00 Hb(Abramov) -0.6962923E-01 Ex_ueg -0.5981787E-01 Ec_ueg -0.8560244E-02 Delta_ex -0.7035878E-01 Delta_ec 0.1653659E-01 Delta_et -0.2205357E+00 Pxc 0.6987870E+01 Qxc -0.4254734E+01 3,-1 52 3 -1 -1.874226 3.195529 1.092280 Rho 0.2102452E+00 |GRAD(Rho)| 0.4292141E-15 GRAD(Rho)x -0.5551115E-16 GRAD(Rho)y -0.1962135E-15 GRAD(Rho)z -0.3776818E-15 Laplacian 0.7723449E+00 (-1/4)Del**2(Rho)) -0.1930862E+00 Diamond 0.2372082E+01 Metallicity 0.6632522E+01 Ellipticity 0.3913933E-01 Gb(Abramov) 0.3421656E+00 Vb(Abramov) -0.4912449E+00 Hb(Abramov) -0.1490794E+00 Ex_ueg -0.9233220E-01 Ec_ueg -0.1240655E-01 Delta_ex -0.9043849E-01 Delta_ec 0.1820735E-01 Delta_et -0.2523006E+00 Pxc 0.7442213E+01 Qxc -0.4967142E+01 3,-1 53 3 +1 -0.569198 0.546258 -1.839322 Rho 0.7168660E-02 |GRAD(Rho)| 0.1899675E-17 GRAD(Rho)x 0.4633632E-18 GRAD(Rho)y -0.1351502E-17 GRAD(Rho)z 0.1252000E-17 Laplacian 0.2985673E-01 (-1/4)Del**2(Rho)) -0.7464182E-02 Diamond 0.7376505E-03 Metallicity 0.6151310E+00 Ellipticity -0.1475890E+01 Gb(Abramov) 0.5741363E-02 Vb(Abramov) -0.4018544E-02 Hb(Abramov) 0.1722819E-02 Ex_ueg -0.1020867E-02 Ec_ueg -0.2414006E-03 Delta_ex -0.1368526E-02 Delta_ec 0.5370424E-03 Delta_et -0.3402153E-02 Pxc 0.4228932E+01 Qxc -0.2548263E+01 3,+1 54 3 +3 1.931309 1.854741 -1.811768 Rho 0.1231913E-01 |GRAD(Rho)| 0.5729761E-17 GRAD(Rho)x -0.5569018E-17 GRAD(Rho)y 0.1134287E-17 GRAD(Rho)z 0.7277260E-18 Laplacian 0.5199252E-01 (-1/4)Del**2(Rho)) -0.1299813E-01 Diamond 0.1305280E-02 Metallicity 0.8709077E+00 Ellipticity -0.7862467E+00 Gb(Abramov) 0.1055211E-01 Vb(Abramov) -0.8106100E-02 Hb(Abramov) 0.2446015E-02 Ex_ueg -0.2101317E-02 Ec_ueg -0.4743209E-03 Delta_ex -0.2335013E-02 Delta_ec 0.2491813E-03 Delta_et -0.2202944E-02 Pxc 0.4430159E+01 Qxc -0.9370736E+01 3,+3 55 3 +1 0.031262 0.020165 2.860905 Rho 0.3513667E-02 |GRAD(Rho)| 0.3649361E-17 GRAD(Rho)x -0.2547138E-17 GRAD(Rho)y -0.2536389E-17 GRAD(Rho)z -0.6298034E-18 Laplacian 0.1378928E-01 (-1/4)Del**2(Rho)) -0.3447320E-02 Diamond 0.1645369E-03 Metallicity 0.4058254E+00 Ellipticity -0.1437837E+01 Gb(Abramov) 0.2531382E-02 Vb(Abramov) -0.1615443E-02 Hb(Abramov) 0.9159384E-03 Ex_ueg -0.3945171E-03 Ec_ueg -0.8352151E-04 Delta_ex -0.5886025E-03 Delta_ec 0.3394925E-03 Delta_et -0.1696970E-02 Pxc 0.4723539E+01 Qxc -0.1733772E+01 3,+1 56 3 +3 0.009754 2.545883 0.049529 Rho 0.3780750E-02 |GRAD(Rho)| 0.2589607E-17 GRAD(Rho)x 0.1527595E-17 GRAD(Rho)y -0.1816601E-17 GRAD(Rho)z 0.1035608E-17 Laplacian 0.1543847E-01 (-1/4)Del**2(Rho)) -0.3859618E-02 Diamond 0.1501070E-03 Metallicity 0.4095486E+00 Ellipticity -0.5533280E+00 Gb(Abramov) 0.2836529E-02 Vb(Abramov) -0.1813440E-02 Hb(Abramov) 0.1023089E-02 Ex_ueg -0.4349997E-03 Ec_ueg -0.9482684E-04 Delta_ex -0.5970663E-03 Delta_ec 0.2521500E-03 Delta_et -0.1355462E-02 Pxc 0.4587306E+01 Qxc -0.2367901E+01 3,+3 57 3 -1 -1.610040 1.793792 0.645774 Rho 0.4709957E-01 |GRAD(Rho)| 0.1670429E-14 GRAD(Rho)x -0.1133058E-14 GRAD(Rho)y 0.1215147E-14 GRAD(Rho)z -0.1730029E-15 Laplacian 0.1806223E+00 (-1/4)Del**2(Rho)) -0.4515556E-01 Diamond 0.8207685E-01 Metallicity 0.2343528E+01 Ellipticity 0.3552368E-01 Gb(Abramov) 0.4774093E-01 Vb(Abramov) -0.5032629E-01 Hb(Abramov) -0.2585364E-02 Ex_ueg -0.1256245E-01 Ec_ueg -0.2255187E-02 Delta_ex -0.1453664E-01 Delta_ec 0.5189119E-02 Delta_et -0.5382129E-01 Pxc 0.5570468E+01 Qxc -0.2801370E+01 3,-1 58 3 +1 -0.928871 2.181667 1.564182 Rho 0.1886504E-01 |GRAD(Rho)| 0.5810572E-15 GRAD(Rho)x 0.3148063E-15 GRAD(Rho)y 0.1461149E-15 GRAD(Rho)z 0.4660202E-15 Laplacian 0.6387389E-01 (-1/4)Del**2(Rho)) -0.1596847E-01 Diamond 0.4043766E-02 Metallicity 0.1442290E+01 Ellipticity -0.1765994E+01 Gb(Abramov) 0.1448418E-01 Vb(Abramov) -0.1299988E-01 Hb(Abramov) 0.1484295E-02 Ex_ueg -0.3709045E-02 Ec_ueg -0.7850886E-03 Delta_ex -0.3429977E-02 Delta_ec 0.6241746E-03 Delta_et -0.5321176E-02 Pxc 0.4724364E+01 Qxc -0.5495221E+01 3,+1 59 3 -1 -0.819648 1.876287 3.119347 Rho 0.1225122E+00 |GRAD(Rho)| 0.1386155E-14 GRAD(Rho)x -0.1270265E-14 GRAD(Rho)y -0.5295379E-15 GRAD(Rho)z 0.1656593E-15 Laplacian 0.4990600E+00 (-1/4)Del**2(Rho)) -0.1247650E+00 Diamond 0.8223649E+00 Metallicity 0.4172787E+01 Ellipticity 0.1318364E-01 Gb(Abramov) 0.1699463E+00 Vb(Abramov) -0.2151276E+00 Hb(Abramov) -0.4518130E-01 Ex_ueg -0.4493910E-01 Ec_ueg -0.6707894E-02 Delta_ex -0.5141032E-01 Delta_ec 0.1398079E-01 Delta_et -0.1815045E+00 Pxc 0.6699436E+01 Qxc -0.3677210E+01 3,-1 60 3 +1 1.552495 -0.596153 -0.547185 Rho 0.9428621E-02 |GRAD(Rho)| 0.2152112E-16 GRAD(Rho)x 0.2865602E-17 GRAD(Rho)y -0.1481064E-16 GRAD(Rho)z 0.1534901E-16 Laplacian 0.4015434E-01 (-1/4)Del**2(Rho)) -0.1003858E-01 Diamond 0.1262862E-02 Metallicity 0.7221504E+00 Ellipticity -0.1421638E+01 Gb(Abramov) 0.7900618E-02 Vb(Abramov) -0.5762651E-02 Hb(Abramov) 0.2137967E-02 Ex_ueg -0.1471124E-02 Ec_ueg -0.3422057E-03 Delta_ex -0.1895604E-02 Delta_ec 0.5968130E-03 Delta_et -0.4151478E-02 Pxc 0.4298947E+01 Qxc -0.3176212E+01 3,+1 61 3 -1 -0.445953 1.666596 1.845913 Rho 0.2922571E-01 |GRAD(Rho)| 0.6150617E-13 GRAD(Rho)x -0.3904684E-13 GRAD(Rho)y -0.4292660E-13 GRAD(Rho)z -0.2038775E-13 Laplacian 0.1126283E+00 (-1/4)Del**2(Rho)) -0.2815708E-01 Diamond 0.2817397E-01 Metallicity 0.1696579E+01 Ellipticity 0.9687205E-01 Gb(Abramov) 0.2673317E-01 Vb(Abramov) -0.2530926E-01 Hb(Abramov) 0.1423910E-02 Ex_ueg -0.6648726E-02 Ec_ueg -0.1303738E-02 Delta_ex -0.8178536E-02 Delta_ec 0.3471266E-02 Delta_et -0.3164426E-01 Pxc 0.5099742E+01 Qxc -0.2356068E+01 3,-1 62 3 -1 1.553690 -1.696200 0.477574 Rho 0.5029183E-01 |GRAD(Rho)| 0.9222359E-14 GRAD(Rho)x 0.6137927E-14 GRAD(Rho)y -0.6248476E-14 GRAD(Rho)z -0.2886921E-14 Laplacian 0.1915958E+00 (-1/4)Del**2(Rho)) -0.4789895E-01 Diamond 0.9656807E-01 Metallicity 0.2464467E+01 Ellipticity 0.1710697E-01 Gb(Abramov) 0.5160686E-01 Vb(Abramov) -0.5531477E-01 Hb(Abramov) -0.3707910E-02 Ex_ueg -0.1371034E-01 Ec_ueg -0.2431012E-02 Delta_ex -0.1573704E-01 Delta_ec 0.5607103E-02 Delta_et -0.5918628E-01 Pxc 0.5639769E+01 Qxc -0.2806625E+01 3,-1 63 3 +1 0.517932 1.782930 0.609787 Rho 0.6940568E-02 |GRAD(Rho)| 0.6941253E-14 GRAD(Rho)x 0.2131355E-14 GRAD(Rho)y -0.4681009E-14 GRAD(Rho)z -0.4661166E-14 Laplacian 0.2749094E-01 (-1/4)Del**2(Rho)) -0.6872734E-02 Diamond 0.5620429E-03 Metallicity 0.6330170E+00 Ellipticity -0.1372757E+01 Gb(Abramov) 0.5306916E-02 Vb(Abramov) -0.3741097E-02 Hb(Abramov) 0.1565819E-02 Ex_ueg -0.9777889E-03 Ec_ueg -0.2313560E-03 Delta_ex -0.1197691E-02 Delta_ec 0.4002290E-03 Delta_et -0.2576356E-02 Pxc 0.4226338E+01 Qxc -0.2992513E+01 3,+1 64 3 -1 0.014070 -1.985285 -0.986741 Rho 0.8941575E-02 |GRAD(Rho)| 0.7229130E-17 GRAD(Rho)x -0.6395099E-17 GRAD(Rho)y -0.3161127E-17 GRAD(Rho)z -0.1170600E-17 Laplacian 0.3787176E-01 (-1/4)Del**2(Rho)) -0.9467941E-02 Diamond 0.2615462E-02 Metallicity 0.7008972E+00 Ellipticity 0.1975079E+00 Gb(Abramov) 0.7417970E-02 Vb(Abramov) -0.5367998E-02 Hb(Abramov) 0.2049971E-02 Ex_ueg -0.1370683E-02 Ec_ueg -0.3202889E-03 Delta_ex -0.2408948E-02 Delta_ec 0.1714224E-02 Delta_et -0.1088650E-01 Pxc 0.4279521E+01 Qxc -0.1405270E+01 3,-1 65 3 +3 1.111523 1.115663 1.178704 Rho 0.3838483E-02 |GRAD(Rho)| 0.7940194E-12 GRAD(Rho)x 0.7141759E-12 GRAD(Rho)y -0.6565257E-13 GRAD(Rho)z -0.3407482E-12 Laplacian 0.1453663E-01 (-1/4)Del**2(Rho)) -0.3634158E-02 Diamond 0.7645724E-04 Metallicity 0.4460828E+00 Ellipticity -0.1722012E+00 Gb(Abramov) 0.2692961E-02 Vb(Abramov) -0.1751764E-02 Hb(Abramov) 0.9411967E-03 Ex_ueg -0.4438790E-03 Ec_ueg -0.9727563E-04 Delta_ex -0.4745539E-03 Delta_ec 0.7752160E-04 Delta_et -0.5457121E-03 Pxc 0.4563106E+01 Qxc -0.6121570E+01 3,+3 66 3 -1 0.888983 -2.890584 2.155524 Rho 0.1726742E+00 |GRAD(Rho)| 0.1188795E-11 GRAD(Rho)x 0.5946701E-12 GRAD(Rho)y -0.6247760E-12 GRAD(Rho)z -0.8180800E-12 Laplacian 0.6702974E+00 (-1/4)Del**2(Rho)) -0.1675743E+00 Diamond 0.1616426E+01 Metallicity 0.5504585E+01 Ellipticity 0.5644015E-01 Gb(Abramov) 0.2654541E+00 Vb(Abramov) -0.3633339E+00 Hb(Abramov) -0.9787977E-01 Ex_ueg -0.7101579E-01 Ec_ueg -0.9910458E-02 Delta_ex -0.7460697E-01 Delta_ec 0.1652596E-01 Delta_et -0.2242724E+00 Pxc 0.7165742E+01 Qxc -0.4514531E+01 3,-1 67 3 +1 1.135309 -2.120239 1.202876 Rho 0.2810665E-01 |GRAD(Rho)| 0.7713332E-14 GRAD(Rho)x 0.6048181E-14 GRAD(Rho)y -0.4503430E-14 GRAD(Rho)z -0.1622995E-14 Laplacian 0.1136864E+00 (-1/4)Del**2(Rho)) -0.2842160E-01 Diamond 0.1811426E-01 Metallicity 0.1574901E+01 Ellipticity -0.5432183E+01 Gb(Abramov) 0.2640793E-01 Vb(Abramov) -0.2439427E-01 Hb(Abramov) 0.2013666E-02 Ex_ueg -0.6311471E-02 Ec_ueg -0.1246366E-02 Delta_ex -0.7355915E-02 Delta_ec 0.2035720E-02 Delta_et -0.1847146E-01 Pxc 0.5063897E+01 Qxc -0.3613421E+01 3,+1 68 3 -1 0.179976 -3.021649 3.478158 Rho 0.2520682E+00 |GRAD(Rho)| 0.2351269E-15 GRAD(Rho)x 0.7174708E-16 GRAD(Rho)y 0.1851817E-15 GRAD(Rho)z 0.1258759E-15 Laplacian 0.9225021E+00 (-1/4)Del**2(Rho)) -0.2306255E+00 Diamond 0.3437898E+01 Metallicity 0.7513502E+01 Ellipticity 0.3519422E-02 Gb(Abramov) 0.4425513E+00 Vb(Abramov) -0.6544770E+00 Hb(Abramov) -0.2119257E+00 Ex_ueg -0.1176005E+00 Ec_ueg -0.1527734E-01 Delta_ex -0.1127826E+00 Delta_ec 0.1987417E-01 Delta_et -0.2746889E+00 Pxc 0.7697707E+01 Qxc -0.5674831E+01 3,-1 69 3 +1 0.392352 -1.789138 -0.559963 Rho 0.7427869E-02 |GRAD(Rho)| 0.6690697E-17 GRAD(Rho)x 0.2645284E-17 GRAD(Rho)y 0.4231777E-17 GRAD(Rho)z 0.4456452E-17 Laplacian 0.3322048E-01 (-1/4)Del**2(Rho)) -0.8305120E-02 Diamond 0.9789627E-03 Metallicity 0.5865625E+00 Ellipticity -0.1579406E+01 Gb(Abramov) 0.6348659E-02 Vb(Abramov) -0.4392197E-02 Hb(Abramov) 0.1956461E-02 Ex_ueg -0.1070378E-02 Ec_ueg -0.2528449E-03 Delta_ex -0.1600088E-02 Delta_ec 0.7126792E-03 Delta_et -0.4482828E-02 Pxc 0.4233339E+01 Qxc -0.2245173E+01 3,+1 70 3 -1 0.594748 -1.615906 1.844738 Rho 0.4269692E-01 |GRAD(Rho)| 0.4927243E-14 GRAD(Rho)x -0.2651363E-14 GRAD(Rho)y -0.1066805E-14 GRAD(Rho)z 0.4013717E-14 Laplacian 0.1637652E+00 (-1/4)Del**2(Rho)) -0.4094130E-01 Diamond 0.6504944E-01 Metallicity 0.2194754E+01 Ellipticity 0.4821816E-01 Gb(Abramov) 0.4227021E-01 Vb(Abramov) -0.4359912E-01 Hb(Abramov) -0.1328913E-02 Ex_ueg -0.1102166E-01 Ec_ueg -0.2015353E-02 Delta_ex -0.1285481E-01 Delta_ec 0.4701797E-02 Delta_et -0.4752403E-01 Pxc 0.5468851E+01 Qxc -0.2734021E+01 3,-1 71 3 +1 -0.003260 2.773429 0.020268 Rho 0.3811569E-02 |GRAD(Rho)| 0.1462670E-11 GRAD(Rho)x -0.1285866E-11 GRAD(Rho)y -0.8109542E-13 GRAD(Rho)z -0.6923690E-12 Laplacian 0.1552817E-01 (-1/4)Del**2(Rho)) -0.3882042E-02 Diamond 0.2145987E-03 Metallicity 0.4127298E+00 Ellipticity -0.1461066E+01 Gb(Abramov) 0.2855067E-02 Vb(Abramov) -0.1828092E-02 Hb(Abramov) 0.1026975E-02 Ex_ueg -0.4397340E-03 Ec_ueg -0.9613381E-04 Delta_ex -0.6842516E-03 Delta_ec 0.4011198E-03 Delta_et -0.2043718E-02 Pxc 0.4574187E+01 Qxc -0.1705853E+01 3,+1 72 3 +1 1.844714 1.875803 1.845104 Rho 0.1103317E-01 |GRAD(Rho)| 0.3487084E-16 GRAD(Rho)x -0.1865039E-16 GRAD(Rho)y -0.6763006E-17 GRAD(Rho)z 0.2867752E-16 Laplacian 0.5066024E-01 (-1/4)Del**2(Rho)) -0.1266506E-01 Diamond 0.1744093E-02 Metallicity 0.7437831E+00 Ellipticity -0.1276100E+01 Gb(Abramov) 0.1001338E-01 Vb(Abramov) -0.7361706E-02 Hb(Abramov) 0.2651677E-02 Ex_ueg -0.1814062E-02 Ec_ueg -0.4151226E-03 Delta_ex -0.2414734E-02 Delta_ec 0.6199881E-03 Delta_et -0.4584080E-02 Pxc 0.4369941E+01 Qxc -0.3894808E+01 3,+1 73 3 -1 0.753462 2.814648 -1.972050 Rho 0.1347339E+00 |GRAD(Rho)| 0.4240629E-15 GRAD(Rho)x 0.3504819E-15 GRAD(Rho)y 0.1079594E-15 GRAD(Rho)z 0.2129238E-15 Laplacian 0.5465755E+00 (-1/4)Del**2(Rho)) -0.1366439E+00 Diamond 0.9765138E+00 Metallicity 0.4464343E+01 Ellipticity 0.4630531E-01 Gb(Abramov) 0.1927668E+00 Vb(Abramov) -0.2488897E+00 Hb(Abramov) -0.5612290E-01 Ex_ueg -0.5101377E-01 Ec_ueg -0.7473544E-02 Delta_ex -0.5721239E-01 Delta_ec 0.1429573E-01 Delta_et -0.1874194E+00 Pxc 0.6825913E+01 Qxc -0.4002061E+01 3,-1 74 3 -1 0.615636 2.837096 2.012743 Rho 0.1022934E+00 |GRAD(Rho)| 0.8777576E-14 GRAD(Rho)x -0.4974726E-15 GRAD(Rho)y 0.4498213E-14 GRAD(Rho)z 0.7520934E-14 Laplacian 0.4480027E+00 (-1/4)Del**2(Rho)) -0.1120007E+00 Diamond 0.6013800E+00 Metallicity 0.3441478E+01 Ellipticity 0.4895859E-01 Gb(Abramov) 0.1389084E+00 Vb(Abramov) -0.1658162E+00 Hb(Abramov) -0.2690776E-01 Ex_ueg -0.3533310E-01 Ec_ueg -0.5464185E-02 Delta_ex -0.4436748E-01 Delta_ec 0.1328154E-01 Delta_et -0.1668043E+00 Pxc 0.6466308E+01 Qxc -0.3340537E+01 3,-1 75 3 -1 2.039281 0.653943 2.850491 Rho 0.1282906E+00 |GRAD(Rho)| 0.3341973E-15 GRAD(Rho)x 0.1344411E-15 GRAD(Rho)y -0.2049820E-15 GRAD(Rho)z -0.2271471E-15 Laplacian 0.5445375E+00 (-1/4)Del**2(Rho)) -0.1361344E+00 Diamond 0.9464020E+00 Metallicity 0.4129618E+01 Ellipticity 0.4661589E-01 Gb(Abramov) 0.1844534E+00 Vb(Abramov) -0.2327724E+00 Hb(Abramov) -0.4831902E-01 Ex_ueg -0.4778717E-01 Ec_ueg -0.7068646E-02 Delta_ex -0.5668697E-01 Delta_ec 0.1504906E-01 Delta_et -0.1969026E+00 Pxc 0.6760442E+01 Qxc -0.3766811E+01 3,-1 76 3 +1 2.004321 1.939972 -1.913176 Rho 0.1236264E-01 |GRAD(Rho)| 0.4182790E-13 GRAD(Rho)x 0.1933370E-13 GRAD(Rho)y -0.3529409E-13 GRAD(Rho)z -0.1140649E-13 Laplacian 0.5243800E-01 (-1/4)Del**2(Rho)) -0.1310950E-01 Diamond 0.1681191E-02 Metallicity 0.8685989E+00 Ellipticity -0.1149669E+01 Gb(Abramov) 0.1063748E-01 Vb(Abramov) -0.8165465E-02 Hb(Abramov) 0.2472017E-02 Ex_ueg -0.2111220E-02 Ec_ueg -0.4763356E-03 Delta_ex -0.2456930E-02 Delta_ec 0.4289464E-03 Delta_et -0.3430159E-02 Pxc 0.4432211E+01 Qxc -0.5727824E+01 3,+1 77 3 -1 1.646967 1.800869 -0.399481 Rho 0.3595615E-01 |GRAD(Rho)| 0.4676497E-16 GRAD(Rho)x -0.6484567E-17 GRAD(Rho)y 0.4471434E-16 GRAD(Rho)z 0.1206403E-16 Laplacian 0.1317440E+00 (-1/4)Del**2(Rho)) -0.3293601E-01 Diamond 0.4049996E-01 Metallicity 0.2048822E+01 Ellipticity 0.1252347E+00 Gb(Abramov) 0.3320401E-01 Vb(Abramov) -0.3347201E-01 Hb(Abramov) -0.2680006E-03 Ex_ueg -0.8764948E-02 Ec_ueg -0.1654730E-02 Delta_ex -0.9845982E-02 Delta_ec 0.3676625E-02 Delta_et -0.3548545E-01 Pxc 0.5296904E+01 Qxc -0.2677994E+01 3,-1 78 3 +1 1.364727 2.098260 -0.897110 Rho 0.2854690E-01 |GRAD(Rho)| 0.2069548E-13 GRAD(Rho)x 0.1303642E-13 GRAD(Rho)y 0.1348140E-13 GRAD(Rho)z 0.8752514E-14 Laplacian 0.1101503E+00 (-1/4)Del**2(Rho)) -0.2753757E-01 Diamond 0.1581198E-01 Metallicity 0.1668114E+01 Ellipticity -0.3092277E+01 Gb(Abramov) 0.2601435E-01 Vb(Abramov) -0.2449113E-01 Hb(Abramov) 0.1523224E-02 Ex_ueg -0.6443625E-02 Ec_ueg -0.1268901E-02 Delta_ex -0.6963995E-02 Delta_ec 0.1628243E-02 Delta_et -0.1487309E-01 Pxc 0.5078115E+01 Qxc -0.4276999E+01 3,+1 79 3 +1 2.811883 -0.022533 0.007669 Rho 0.3532846E-02 |GRAD(Rho)| 0.1030215E-16 GRAD(Rho)x -0.9997236E-17 GRAD(Rho)y 0.2332953E-17 GRAD(Rho)z 0.8641929E-18 Laplacian 0.1418805E-01 (-1/4)Del**2(Rho)) -0.3547014E-02 Diamond 0.1629103E-03 Metallicity 0.3980139E+00 Ellipticity -0.1340915E+01 Gb(Abramov) 0.2599969E-02 Vb(Abramov) -0.1652925E-02 Hb(Abramov) 0.9470444E-03 Ex_ueg -0.3973910E-03 Ec_ueg -0.8433209E-04 Delta_ex -0.5950267E-03 Delta_ec 0.3292169E-03 Delta_et -0.1658891E-02 Pxc 0.4712216E+01 Qxc -0.1807401E+01 3,+1 80 3 -1 2.768618 -0.487929 -1.821614 Rho 0.1634666E+00 |GRAD(Rho)| 0.9746222E-13 GRAD(Rho)x 0.9143475E-14 GRAD(Rho)y 0.7979850E-13 GRAD(Rho)z -0.5520400E-13 Laplacian 0.7004410E+00 (-1/4)Del**2(Rho)) -0.1751102E+00 Diamond 0.1560938E+01 Metallicity 0.4807913E+01 Ellipticity 0.2938578E-01 Gb(Abramov) 0.2570593E+00 Vb(Abramov) -0.3390084E+00 Hb(Abramov) -0.8194907E-01 Ex_ueg -0.6601213E-01 Ec_ueg -0.9311071E-02 Delta_ex -0.7672197E-01 Delta_ec 0.1718680E-01 Delta_et -0.2308582E+00 Pxc 0.7089639E+01 Qxc -0.4464004E+01 3,-1 81 3 +3 2.535850 -0.021555 0.049014 Rho 0.3485730E-02 |GRAD(Rho)| 0.3213040E-17 GRAD(Rho)x -0.2873230E-17 GRAD(Rho)y -0.7017700E-18 GRAD(Rho)z -0.1255265E-17 Laplacian 0.1404498E-01 (-1/4)Del**2(Rho)) -0.3511244E-02 Diamond 0.1086429E-03 Metallicity 0.3931713E+00 Ellipticity -0.6236094E+00 Gb(Abramov) 0.2570916E-02 Vb(Abramov) -0.1630588E-02 Hb(Abramov) 0.9403279E-03 Ex_ueg -0.3903403E-03 Ec_ueg -0.8234119E-04 Delta_ex -0.5127066E-03 Delta_ec 0.1924934E-03 Delta_et -0.1041139E-02 Pxc 0.4740523E+01 Qxc -0.2663503E+01 3,+3 82 3 -1 2.221356 -0.743646 3.052711 Rho 0.8486985E-01 |GRAD(Rho)| 0.9521211E-16 GRAD(Rho)x -0.9876404E-17 GRAD(Rho)y 0.7455923E-16 GRAD(Rho)z -0.5838429E-16 Laplacian 0.3672765E+00 (-1/4)Del**2(Rho)) -0.9181911E-01 Diamond 0.3932677E+00 Metallicity 0.3075217E+01 Ellipticity 0.4837530E-01 Gb(Abramov) 0.1082734E+00 Vb(Abramov) -0.1247276E+00 Hb(Abramov) -0.1645424E-01 Ex_ueg -0.2754586E-01 Ec_ueg -0.4418035E-02 Delta_ex -0.3486131E-01 Delta_ec 0.1131680E-01 Delta_et -0.1365028E+00 Pxc 0.6234866E+01 Qxc -0.3080491E+01 3,-1 83 3 +1 1.526530 -0.918696 2.174789 Rho 0.1751480E-01 |GRAD(Rho)| 0.6359467E-12 GRAD(Rho)x 0.3482521E-12 GRAD(Rho)y 0.4763756E-12 GRAD(Rho)z -0.2370969E-12 Laplacian 0.5913750E-01 (-1/4)Del**2(Rho)) -0.1478437E-01 Diamond 0.3453461E-02 Metallicity 0.1376445E+01 Ellipticity -0.1769565E+01 Gb(Abramov) 0.1324790E-01 Vb(Abramov) -0.1171142E-01 Hb(Abramov) 0.1536478E-02 Ex_ueg -0.3359376E-02 Ec_ueg -0.7197840E-03 Delta_ex -0.3123371E-02 Delta_ec 0.6016507E-03 Delta_et -0.5034563E-02 Pxc 0.4667201E+01 Qxc -0.5191336E+01 3,+1 84 3 +1 1.991368 -1.895809 2.033108 Rho 0.1205502E-01 |GRAD(Rho)| 0.4614487E-11 GRAD(Rho)x -0.3931721E-11 GRAD(Rho)y -0.1206284E-11 GRAD(Rho)z 0.2092831E-11 Laplacian 0.4910229E-01 (-1/4)Del**2(Rho)) -0.1227557E-01 Diamond 0.1539286E-02 Metallicity 0.8894563E+00 Ellipticity -0.1191788E+01 Gb(Abramov) 0.1000348E-01 Vb(Abramov) -0.7731386E-02 Hb(Abramov) 0.2272093E-02 Ex_ueg -0.2041467E-02 Ec_ueg -0.4621095E-03 Delta_ex -0.2289950E-02 Delta_ec 0.4113878E-03 Delta_et -0.3261395E-02 Pxc 0.4417712E+01 Qxc -0.5566402E+01 3,+1 85 3 -1 3.455782 0.142551 -3.024129 Rho 0.2524638E+00 |GRAD(Rho)| 0.6908928E-15 GRAD(Rho)x 0.5844934E-15 GRAD(Rho)y -0.2097660E-15 GRAD(Rho)z -0.3028177E-15 Laplacian 0.9184343E+00 (-1/4)Del**2(Rho)) -0.2296086E+00 Diamond 0.3434032E+01 Metallicity 0.7566535E+01 Ellipticity 0.5017041E-02 Gb(Abramov) 0.4426293E+00 Vb(Abramov) -0.6556500E+00 Hb(Abramov) -0.2130207E+00 Ex_ueg -0.1178467E+00 Ec_ueg -0.1530495E-01 Delta_ex -0.1123556E+00 Delta_ec 0.1981989E-01 Delta_et -0.2741490E+00 Pxc 0.7699903E+01 Qxc -0.5668830E+01 3,-1 86 3 -1 3.534860 0.141137 3.072645 Rho 0.2330680E+00 |GRAD(Rho)| 0.7852868E-13 GRAD(Rho)x -0.5934793E-13 GRAD(Rho)y -0.1042954E-13 GRAD(Rho)z -0.5035675E-13 Laplacian 0.8387850E+00 (-1/4)Del**2(Rho)) -0.2096962E+00 Diamond 0.2862195E+01 Metallicity 0.7251595E+01 Ellipticity 0.5404114E-02 Gb(Abramov) 0.3932362E+00 Vb(Abramov) -0.5767761E+00 Hb(Abramov) -0.1835399E+00 Ex_ueg -0.1059323E+00 Ec_ueg -0.1396124E-01 Delta_ex -0.1005623E+00 Delta_ec 0.1867490E-01 Delta_et -0.2583279E+00 Pxc 0.7587603E+01 Qxc -0.5384889E+01 3,-1 87 3 -1 2.971411 0.745524 1.750938 Rho 0.1307347E+00 |GRAD(Rho)| 0.3962712E-15 GRAD(Rho)x -0.1514495E-16 GRAD(Rho)y -0.3214930E-15 GRAD(Rho)z 0.2311790E-15 Laplacian 0.5716994E+00 (-1/4)Del**2(Rho)) -0.1429248E+00 Diamond 0.1018501E+01 Metallicity 0.4059105E+01 Ellipticity 0.1722930E-01 Gb(Abramov) 0.1919744E+00 Vb(Abramov) -0.2410239E+00 Hb(Abramov) -0.4904954E-01 Ex_ueg -0.4900491E-01 Ec_ueg -0.7221915E-02 Delta_ex -0.5980808E-01 Delta_ec 0.1577512E-01 Delta_et -0.2071560E+00 Pxc 0.6785584E+01 Qxc -0.3791293E+01 3,-1 88 3 -1 3.000552 2.180657 -0.742195 Rho 0.8540545E-01 |GRAD(Rho)| 0.8531764E-14 GRAD(Rho)x 0.4436837E-14 GRAD(Rho)y -0.4377768E-14 GRAD(Rho)z -0.5825859E-14 Laplacian 0.3454367E+00 (-1/4)Del**2(Rho)) -0.8635917E-01 Diamond 0.3551492E+00 Metallicity 0.3304107E+01 Ellipticity 0.2645349E-01 Gb(Abramov) 0.1051294E+00 Vb(Abramov) -0.1238997E+00 Hb(Abramov) -0.1877026E-01 Ex_ueg -0.2777789E-01 Ec_ueg -0.4449804E-02 Delta_ex -0.3246385E-01 Delta_ec 0.9968373E-02 Delta_et -0.1198355E+00 Pxc 0.6242497E+01 Qxc -0.3256685E+01 3,-1 89 3 +1 0.578205 0.561392 1.796640 Rho 0.6327598E-02 |GRAD(Rho)| 0.6063303E-14 GRAD(Rho)x -0.3370151E-15 GRAD(Rho)y -0.4671217E-14 GRAD(Rho)z -0.3850948E-14 Laplacian 0.2399690E-01 (-1/4)Del**2(Rho)) -0.5999225E-02 Diamond 0.4306926E-03 Metallicity 0.6216169E+00 Ellipticity -0.1377989E+01 Gb(Abramov) 0.4621020E-02 Vb(Abramov) -0.3242815E-02 Hb(Abramov) 0.1378205E-02 Ex_ueg -0.8643777E-03 Ec_ueg -0.2044847E-03 Delta_ex -0.1020622E-02 Delta_ec 0.3468830E-03 Delta_et -0.2181314E-02 Pxc 0.4227103E+01 Qxc -0.2942267E+01 3,+1 90 3 -1 3.213604 1.071758 -1.861203 Rho 0.2062571E+00 |GRAD(Rho)| 0.2551945E-14 GRAD(Rho)x -0.8198466E-15 GRAD(Rho)y -0.2107743E-14 GRAD(Rho)z -0.1182241E-14 Laplacian 0.7699031E+00 (-1/4)Del**2(Rho)) -0.1924758E+00 Diamond 0.2307297E+01 Metallicity 0.6444541E+01 Ellipticity 0.5259096E-01 Gb(Abramov) 0.3350535E+00 Vb(Abramov) -0.4776312E+00 Hb(Abramov) -0.1425777E+00 Ex_ueg -0.9000437E-01 Ec_ueg -0.1213783E-01 Delta_ex -0.8968962E-01 Delta_ec 0.1820528E-01 Delta_et -0.2517458E+00 Pxc 0.7415192E+01 Qxc -0.4926572E+01 3,-1 91 3 -1 -3.769665 -1.482806 1.176431 Rho 0.3338422E+00 |GRAD(Rho)| 0.3622765E-15 GRAD(Rho)x -0.1897608E-15 GRAD(Rho)y 0.3075060E-15 GRAD(Rho)z 0.2598379E-16 Laplacian -0.1738233E+01 (-1/4)Del**2(Rho)) 0.4345581E+00 Diamond 0.6266747E+01 Metallicity -0.6369042E+01 Ellipticity 0.2590381E-02 Gb(Abramov) 0.1715811E+00 Vb(Abramov) -0.7777203E+00 Hb(Abramov) -0.6061392E+00 Ex_ueg -0.1710436E+00 Ec_ueg -0.2116832E-01 Delta_ex 0.1764240E+00 Delta_ec 0.5988590E-01 Delta_et -0.1449317E+01 Pxc 0.8080169E+01 Qxc 0.2946003E+01 3,-1 92 3 +1 -0.595687 -0.544148 1.625032 Rho 0.9651037E-02 |GRAD(Rho)| 0.3938593E-15 GRAD(Rho)x 0.3174339E-15 GRAD(Rho)y -0.2297294E-15 GRAD(Rho)z -0.3981623E-16 Laplacian 0.4165774E-01 (-1/4)Del**2(Rho)) -0.1041443E-01 Diamond 0.1331749E-02 Metallicity 0.7236704E+00 Ellipticity -0.1401647E+01 Gb(Abramov) 0.8199059E-02 Vb(Abramov) -0.5983684E-02 Hb(Abramov) 0.2215375E-02 Ex_ueg -0.1517576E-02 Ec_ueg -0.3522484E-03 Delta_ex -0.1970210E-02 Delta_ec 0.6048615E-03 Delta_et -0.4243526E-02 Pxc 0.4308255E+01 Qxc -0.3257291E+01 3,+1 93 3 +1 -2.119390 1.114045 1.260416 Rho 0.2848886E-01 |GRAD(Rho)| 0.1188184E-15 GRAD(Rho)x 0.1164251E-15 GRAD(Rho)y -0.1718946E-16 GRAD(Rho)z -0.1635597E-16 Laplacian 0.1125780E+00 (-1/4)Del**2(Rho)) -0.2814450E-01 Diamond 0.1722201E-01 Metallicity 0.1626615E+01 Ellipticity -0.3943481E+01 Gb(Abramov) 0.2639304E-01 Vb(Abramov) -0.2464159E-01 Hb(Abramov) 0.1751455E-02 Ex_ueg -0.6426165E-02 Ec_ueg -0.1265928E-02 Delta_ex -0.7214507E-02 Delta_ec 0.1844458E-02 Delta_et -0.1681287E-01 Pxc 0.5076250E+01 Qxc -0.3911451E+01 3,+1 94 3 -1 -0.686960 2.513785 -1.801524 Rho 0.1412533E+00 |GRAD(Rho)| 0.5662203E-15 GRAD(Rho)x 0.5351351E-15 GRAD(Rho)y -0.6612956E-16 GRAD(Rho)z -0.1728083E-15 Laplacian 0.5982967E+00 (-1/4)Del**2(Rho)) -0.1495742E+00 Diamond 0.1144478E+01 Metallicity 0.4412594E+01 Ellipticity 0.2820200E-01 Gb(Abramov) 0.2097178E+00 Vb(Abramov) -0.2698615E+00 Hb(Abramov) -0.6014363E-01 Ex_ueg -0.5433125E-01 Ec_ueg -0.7885969E-02 Delta_ex -0.6349071E-01 Delta_ec 0.1572333E-01 Delta_et -0.2081723E+00 Pxc 0.6889610E+01 Qxc -0.4037993E+01 3,-1 95 3 -1 -1.017397 0.111022 -2.096807 Rho 0.9174170E-02 |GRAD(Rho)| 0.2384110E-13 GRAD(Rho)x -0.7567320E-14 GRAD(Rho)y 0.1751059E-13 GRAD(Rho)z -0.1430081E-13 Laplacian 0.3921633E-01 (-1/4)Del**2(Rho)) -0.9804082E-02 Diamond 0.2829313E-02 Metallicity 0.7064653E+00 Ellipticity 0.1490014E+00 Gb(Abramov) 0.7690429E-02 Vb(Abramov) -0.5576775E-02 Hb(Abramov) 0.2113654E-02 Ex_ueg -0.1418428E-02 Ec_ueg -0.3307427E-03 Delta_ex -0.2516976E-02 Delta_ec 0.1794094E-02 Delta_et -0.1147929E-01 Pxc 0.4288616E+01 Qxc -0.1402923E+01 3,-1 96 3 -1 0.463821 1.574808 -1.641595 Rho 0.5172167E-01 |GRAD(Rho)| 0.1390497E-15 GRAD(Rho)x 0.5293321E-16 GRAD(Rho)y -0.1155031E-15 GRAD(Rho)z 0.5649710E-16 Laplacian 0.1918328E+00 (-1/4)Del**2(Rho)) -0.4795820E-01 Diamond 0.9930905E-01 Metallicity 0.2579157E+01 Ellipticity 0.2056606E-01 Gb(Abramov) 0.5258743E-01 Vb(Abramov) -0.5721665E-01 Hb(Abramov) -0.4629225E-02 Ex_ueg -0.1423252E-01 Ec_ueg -0.2510260E-02 Delta_ex -0.1582190E-01 Delta_ec 0.5529311E-02 Delta_et -0.5876361E-01 Pxc 0.5669739E+01 Qxc -0.2861460E+01 3,-1 97 3 -1 -0.588192 1.605364 -2.926788 Rho 0.1545440E+00 |GRAD(Rho)| 0.2016656E-15 GRAD(Rho)x -0.1929880E-15 GRAD(Rho)y 0.8971773E-17 GRAD(Rho)z 0.5782863E-16 Laplacian 0.6031490E+00 (-1/4)Del**2(Rho)) -0.1507872E+00 Diamond 0.1294023E+01 Metallicity 0.5084817E+01 Ellipticity 0.1318918E+00 Gb(Abramov) 0.2283124E+00 Vb(Abramov) -0.3058376E+00 Hb(Abramov) -0.7752518E-01 Ex_ueg -0.6125212E-01 Ec_ueg -0.8735025E-02 Delta_ex -0.6551014E-01 Delta_ec 0.1565355E-01 Delta_et -0.2103474E+00 Pxc 0.7012243E+01 Qxc -0.4185003E+01 3,-1 98 3 -1 -0.105825 2.973360 -3.162075 Rho 0.2586780E+00 |GRAD(Rho)| 0.4027759E-15 GRAD(Rho)x -0.6231452E-16 GRAD(Rho)y 0.1908196E-16 GRAD(Rho)z 0.3974685E-15 Laplacian 0.9604223E+00 (-1/4)Del**2(Rho)) -0.2401056E+00 Diamond 0.3707784E+01 Metallicity 0.7535004E+01 Ellipticity 0.2081043E-02 Gb(Abramov) 0.4616031E+00 Vb(Abramov) -0.6831007E+00 Hb(Abramov) -0.2214976E+00 Ex_ueg -0.1217300E+00 Ec_ueg -0.1573982E-01 Delta_ex -0.1182953E+00 Delta_ec 0.2065801E-01 Delta_et -0.2862512E+00 Pxc 0.7733891E+01 Qxc -0.5726366E+01 3,-1 99 3 +3 0.042423 0.043812 2.583327 Rho 0.3466015E-02 |GRAD(Rho)| 0.6135446E-17 GRAD(Rho)x -0.3652672E-17 GRAD(Rho)y -0.4929232E-17 GRAD(Rho)z 0.6598627E-19 Laplacian 0.1365218E-01 (-1/4)Del**2(Rho)) -0.3413045E-02 Diamond 0.1082403E-03 Metallicity 0.4006776E+00 Ellipticity -0.5347954E+00 Gb(Abramov) 0.2503285E-02 Vb(Abramov) -0.1593525E-02 Hb(Abramov) 0.9097599E-03 Ex_ueg -0.3873994E-03 Ec_ueg -0.8150847E-04 Delta_ex -0.5029199E-03 Delta_ec 0.1964071E-03 Delta_et -0.1051834E-02 Pxc 0.4752873E+01 Qxc -0.2560599E+01 3,+3 100 3 -1 0.282635 -0.404265 0.349036 Rho 0.1840983E+00 |GRAD(Rho)| 0.2126992E-14 GRAD(Rho)x -0.1265799E-14 GRAD(Rho)y 0.1132727E-14 GRAD(Rho)z -0.1280147E-14 Laplacian 0.5515927E+00 (-1/4)Del**2(Rho)) -0.1378982E+00 Diamond 0.1592367E+01 Metallicity 0.7442938E+01 Ellipticity 0.1185415E-01 Gb(Abramov) 0.2629934E+00 Vb(Abramov) -0.3880886E+00 Hb(Abramov) -0.1250952E+00 Ex_ueg -0.7734844E-01 Ec_ueg -0.1066098E-01 Delta_ex -0.6357120E-01 Delta_ec 0.1548228E-01 Delta_et -0.2180280E+00 Pxc 0.7255284E+01 Qxc -0.4106063E+01 3,-1 101 3 -1 2.541997 -1.837047 -0.690070 Rho 0.1279637E+00 |GRAD(Rho)| 0.1107781E-13 GRAD(Rho)x 0.5509072E-14 GRAD(Rho)y -0.9574644E-14 GRAD(Rho)z 0.8331687E-15 Laplacian 0.5405888E+00 (-1/4)Del**2(Rho)) -0.1351472E+00 Diamond 0.9233746E+00 Metallicity 0.4142134E+01 Ellipticity 0.3592234E-01 Gb(Abramov) 0.1833978E+00 Vb(Abramov) -0.2316484E+00 Hb(Abramov) -0.4825058E-01 Ex_ueg -0.4762491E-01 Ec_ueg -0.7048181E-02 Delta_ex -0.5607814E-01 Delta_ec 0.1465670E-01 Delta_et -0.1911771E+00 Pxc 0.6757050E+01 Qxc -0.3826109E+01 3,-1 102 3 +3 1.881342 -1.762563 1.941861 Rho 0.1196842E-01 |GRAD(Rho)| 0.2106456E-15 GRAD(Rho)x -0.1310617E-15 GRAD(Rho)y 0.1129574E-15 GRAD(Rho)z -0.1201458E-15 Laplacian 0.4819443E-01 (-1/4)Del**2(Rho)) -0.1204861E-01 Diamond 0.1108059E-02 Metallicity 0.8953870E+00 Ellipticity -0.7017888E+00 Gb(Abramov) 0.9830433E-02 Vb(Abramov) -0.7612258E-02 Hb(Abramov) 0.2218175E-02 Ex_ueg -0.2021936E-02 Ec_ueg -0.4581112E-03 Delta_ex -0.2130649E-02 Delta_ec 0.2030031E-03 Delta_et -0.1846385E-02 Pxc 0.4413635E+01 Qxc -0.1049565E+02 3,+3 103 3 -1 1.109209 -1.859850 3.245745 Rho 0.2061451E+00 |GRAD(Rho)| 0.6659905E-14 GRAD(Rho)x -0.4887800E-14 GRAD(Rho)y -0.3477795E-14 GRAD(Rho)z -0.2892868E-14 Laplacian 0.7650892E+00 (-1/4)Del**2(Rho)) -0.1912723E+00 Diamond 0.2291441E+01 Metallicity 0.6479223E+01 Ellipticity 0.3931066E-01 Gb(Abramov) 0.3340642E+00 Vb(Abramov) -0.4768560E+00 Hb(Abramov) -0.1427919E+00 Ex_ueg -0.8993923E-01 Ec_ueg -0.1213030E-01 Delta_ex -0.8911690E-01 Delta_ec 0.1809492E-01 Delta_et -0.2502115E+00 Pxc 0.7414426E+01 Qxc -0.4924968E+01 3,-1 104 3 +1 2.064619 -0.808159 1.465827 Rho 0.2223509E-01 |GRAD(Rho)| 0.2234384E-14 GRAD(Rho)x 0.1287660E-14 GRAD(Rho)y 0.1813491E-14 GRAD(Rho)z 0.2136664E-15 Laplacian 0.8205442E-01 (-1/4)Del**2(Rho)) -0.2051360E-01 Diamond 0.7273347E-02 Metallicity 0.1476531E+01 Ellipticity -0.1974816E+01 Gb(Abramov) 0.1872390E-01 Vb(Abramov) -0.1693420E-01 Hb(Abramov) 0.1789705E-02 Ex_ueg -0.4617819E-02 Ec_ueg -0.9505389E-03 Delta_ex -0.4710468E-02 Delta_ec 0.9707012E-03 Delta_et -0.8454827E-02 Pxc 0.4858107E+01 Qxc -0.4852645E+01 3,+1 105 3 -1 3.061953 -0.795681 1.866091 Rho 0.1158046E+00 |GRAD(Rho)| 0.3128272E-15 GRAD(Rho)x 0.1948853E-16 GRAD(Rho)y -0.2761870E-15 GRAD(Rho)z -0.1456084E-15 Laplacian 0.4782655E+00 (-1/4)Del**2(Rho)) -0.1195664E+00 Diamond 0.7354350E+00 Metallicity 0.3964185E+01 Ellipticity 0.2200861E-01 Gb(Abramov) 0.1587081E+00 Vb(Abramov) -0.1978499E+00 Hb(Abramov) -0.3914175E-01 Ex_ueg -0.4168882E-01 Ec_ueg -0.6292008E-02 Delta_ex -0.4860429E-01 Delta_ec 0.1354460E-01 Delta_et -0.1739846E+00 Pxc 0.6625678E+01 Qxc -0.3588464E+01 3,-1 106 3 +1 1.300298 1.040348 -2.049003 Rho 0.2730535E-01 |GRAD(Rho)| 0.2491372E-15 GRAD(Rho)x -0.2406397E-15 GRAD(Rho)y -0.5967725E-16 GRAD(Rho)z -0.2450549E-16 Laplacian 0.1080131E+00 (-1/4)Del**2(Rho)) -0.2700327E-01 Diamond 0.1658716E-01 Metallicity 0.1579610E+01 Ellipticity -0.6018702E+01 Gb(Abramov) 0.2511128E-01 Vb(Abramov) -0.2321930E-01 Hb(Abramov) 0.1891983E-02 Ex_ueg -0.6072704E-02 Ec_ueg -0.1205471E-02 Delta_ex -0.6939811E-02 Delta_ec 0.1942480E-02 Delta_et -0.1749959E-01 Pxc 0.5037619E+01 Qxc -0.3572654E+01 3,+1 107 3 +1 -1.815537 -0.546767 0.482422 Rho 0.7329324E-02 |GRAD(Rho)| 0.8036368E-17 GRAD(Rho)x -0.1397585E-17 GRAD(Rho)y -0.7912946E-17 GRAD(Rho)z 0.1235127E-18 Laplacian 0.3231353E-01 (-1/4)Del**2(Rho)) -0.8078382E-02 Diamond 0.9284645E-03 Metallicity 0.5897510E+00 Ellipticity -0.1584085E+01 Gb(Abramov) 0.6179627E-02 Vb(Abramov) -0.4280872E-02 Hb(Abramov) 0.1898755E-02 Ex_ueg -0.1051486E-02 Ec_ueg -0.2484904E-03 Delta_ex -0.1547924E-02 Delta_ec 0.6865346E-03 Delta_et -0.4305819E-02 Pxc 0.4231497E+01 Qxc -0.2254692E+01 3,+1 108 3 -1 -0.767895 3.037833 2.216205 Rho 0.7891962E-01 |GRAD(Rho)| 0.1748644E-15 GRAD(Rho)x 0.1613462E-15 GRAD(Rho)y -0.6336823E-16 GRAD(Rho)z 0.2300880E-16 Laplacian 0.3425532E+00 (-1/4)Del**2(Rho)) -0.8563831E-01 Diamond 0.3344797E+00 Metallicity 0.2920968E+01 Ellipticity 0.4907698E-01 Gb(Abramov) 0.9878333E-01 Vb(Abramov) -0.1119283E+00 Hb(Abramov) -0.1314502E-01 Ex_ueg -0.2500144E-01 Ec_ueg -0.4066901E-02 Delta_ex -0.3195989E-01 Delta_ec 0.1065260E-01 Delta_et -0.1263259E+00 Pxc 0.6147541E+01 Qxc -0.3000197E+01 3,-1 109 3 -1 -2.033189 -0.957638 0.079546 Rho 0.8877967E-02 |GRAD(Rho)| 0.1289853E-16 GRAD(Rho)x -0.6819571E-17 GRAD(Rho)y -0.1585983E-17 GRAD(Rho)z 0.1083282E-16 Laplacian 0.3739271E-01 (-1/4)Del**2(Rho)) -0.9348179E-02 Diamond 0.2553905E-02 Metallicity 0.7014801E+00 Ellipticity 0.2047576E+00 Gb(Abramov) 0.7325046E-02 Vb(Abramov) -0.5301913E-02 Hb(Abramov) 0.2023133E-02 Ex_ueg -0.1357698E-02 Ec_ueg -0.3174342E-03 Delta_ex -0.2373718E-02 Delta_ec 0.1689624E-02 Delta_et -0.1070748E-01 Pxc 0.4277100E+01 Qxc -0.1404879E+01 3,-1 110 3 -1 -0.446203 -1.807002 2.833257 Rho 0.1589917E+00 |GRAD(Rho)| 0.2196576E-12 GRAD(Rho)x -0.1751628E-12 GRAD(Rho)y 0.1320196E-12 GRAD(Rho)z -0.1175961E-13 Laplacian 0.6840018E+00 (-1/4)Del**2(Rho)) -0.1710004E+00 Diamond 0.1479084E+01 Metallicity 0.4700889E+01 Ellipticity 0.2985562E-01 Gb(Abramov) 0.2479760E+00 Vb(Abramov) -0.3249515E+00 Hb(Abramov) -0.7697555E-01 Ex_ueg -0.6361375E-01 Ec_ueg -0.9021575E-02 Delta_ex -0.7444969E-01 Delta_ec 0.1698106E-01 Delta_et -0.2275152E+00 Pxc 0.7051291E+01 Qxc -0.4384278E+01 3,-1 111 3 +1 1.758400 0.510939 0.634044 Rho 0.6650543E-02 |GRAD(Rho)| 0.7897674E-17 GRAD(Rho)x -0.3889269E-17 GRAD(Rho)y -0.6858086E-17 GRAD(Rho)z 0.4620507E-18 Laplacian 0.2577246E-01 (-1/4)Del**2(Rho)) -0.6443114E-02 Diamond 0.4944116E-03 Metallicity 0.6288579E+00 Ellipticity -0.1373302E+01 Gb(Abramov) 0.4970710E-02 Vb(Abramov) -0.3498306E-02 Hb(Abramov) 0.1472404E-02 Ex_ueg -0.9236934E-03 Ec_ueg -0.2186196E-03 Delta_ex -0.1109299E-02 Delta_ec 0.3720081E-03 Delta_et -0.2370633E-02 Pxc 0.4225118E+01 Qxc -0.2981921E+01 3,+1 112 3 +1 2.197184 1.423053 -0.996960 Rho 0.2007703E-01 |GRAD(Rho)| 0.3553978E-14 GRAD(Rho)x 0.6337186E-15 GRAD(Rho)y 0.3006235E-14 GRAD(Rho)z 0.1786536E-14 Laplacian 0.7023979E-01 (-1/4)Del**2(Rho)) -0.1755995E-01 Diamond 0.5667338E-02 Metallicity 0.1454998E+01 Ellipticity -0.2223975E+01 Gb(Abramov) 0.1596491E-01 Vb(Abramov) -0.1436988E-01 Hb(Abramov) 0.1595034E-02 Ex_ueg -0.4030117E-02 Ec_ueg -0.8441968E-03 Delta_ex -0.3957758E-02 Delta_ec 0.8990561E-03 Delta_et -0.7623415E-02 Pxc 0.4773908E+01 Qxc -0.4402125E+01 3,+1 113 3 -1 1.833584 0.613923 -1.576766 Rho 0.3780215E-01 |GRAD(Rho)| 0.7053509E-13 GRAD(Rho)x 0.5697689E-13 GRAD(Rho)y -0.1640245E-13 GRAD(Rho)z -0.3820722E-13 Laplacian 0.1414058E+00 (-1/4)Del**2(Rho)) -0.3535144E-01 Diamond 0.4695845E-01 Metallicity 0.2074947E+01 Ellipticity 0.6978755E-01 Gb(Abramov) 0.3579302E-01 Vb(Abramov) -0.3623460E-01 Hb(Abramov) -0.4415792E-03 Ex_ueg -0.9370019E-02 Ec_ueg -0.1752643E-02 Delta_ex -0.1072747E-01 Delta_ec 0.3992220E-02 Delta_et -0.3905587E-01 Pxc 0.5346221E+01 Qxc -0.2687094E+01 3,-1 114 3 -1 -2.870006 -0.575123 1.687642 Rho 0.1497206E+00 |GRAD(Rho)| 0.1381682E-11 GRAD(Rho)x -0.4532772E-12 GRAD(Rho)y -0.8127384E-12 GRAD(Rho)z -0.1021293E-11 Laplacian 0.5804740E+00 (-1/4)Del**2(Rho)) -0.1451185E+00 Diamond 0.1197345E+01 Metallicity 0.5011483E+01 Ellipticity 0.1338508E+00 Gb(Abramov) 0.2179555E+00 Vb(Abramov) -0.2907925E+00 Hb(Abramov) -0.7283699E-01 Ex_ueg -0.5871654E-01 Ec_ueg -0.8425630E-02 Delta_ex -0.6254500E-01 Delta_ec 0.1515637E-01 Delta_et -0.2026786E+00 Pxc 0.6968801E+01 Qxc -0.4126648E+01 3,-1 115 3 -1 -1.807660 -0.687306 2.644439 Rho 0.1332117E+00 |GRAD(Rho)| 0.2697277E-15 GRAD(Rho)x -0.1490100E-15 GRAD(Rho)y 0.2241724E-15 GRAD(Rho)z 0.1719816E-16 Laplacian 0.5604592E+00 (-1/4)Del**2(Rho)) -0.1401148E+00 Diamond 0.1003563E+01 Metallicity 0.4272086E+01 Ellipticity 0.3643379E-01 Gb(Abramov) 0.1931736E+00 Vb(Abramov) -0.2462324E+00 Hb(Abramov) -0.5305882E-01 Ex_ueg -0.5024680E-01 Ec_ueg -0.7377648E-02 Delta_ex -0.5868927E-01 Delta_ec 0.1502854E-01 Delta_et -0.1973068E+00 Pxc 0.6810680E+01 Qxc -0.3905189E+01 3,-1 116 3 -1 0.323207 0.330678 -0.358775 Rho 0.1797396E+00 |GRAD(Rho)| 0.2021146E-15 GRAD(Rho)x -0.1235831E-15 GRAD(Rho)y -0.1381607E-15 GRAD(Rho)z -0.8055516E-16 Laplacian 0.5103666E+00 (-1/4)Del**2(Rho)) -0.1275916E+00 Diamond 0.1433857E+01 Metallicity 0.7729248E+01 Ellipticity 0.8815771E-02 Gb(Abramov) 0.2494257E+00 Vb(Abramov) -0.3712597E+00 Hb(Abramov) -0.1218340E+00 Ex_ueg -0.7491638E-01 Ec_ueg -0.1037374E-01 Delta_ex -0.5849426E-01 Delta_ec 0.1444177E-01 Delta_et -0.2027507E+00 Pxc 0.7221730E+01 Qxc -0.4050352E+01 3,-1 117 3 -1 -0.415384 0.339080 0.346298 Rho 0.1804077E+00 |GRAD(Rho)| 0.5283347E-11 GRAD(Rho)x 0.2579017E-11 GRAD(Rho)y -0.3296811E-11 GRAD(Rho)z -0.3223889E-11 Laplacian 0.5199106E+00 (-1/4)Del**2(Rho)) -0.1299777E+00 Diamond 0.1468187E+01 Metallicity 0.7634425E+01 Ellipticity 0.5520784E-02 Gb(Abramov) 0.2520359E+00 Vb(Abramov) -0.3740941E+00 Hb(Abramov) -0.1220582E+00 Ex_ueg -0.7528791E-01 Ec_ueg -0.1041770E-01 Delta_ex -0.5964984E-01 Delta_ec 0.1471231E-01 Delta_et -0.2066971E+00 Pxc 0.7226921E+01 Qxc -0.4054418E+01 3,-1 118 3 -1 1.789084 -0.446053 1.675344 Rho 0.2551010E-01 |GRAD(Rho)| 0.4948616E-16 GRAD(Rho)x 0.1323155E-16 GRAD(Rho)y 0.8729363E-17 GRAD(Rho)z 0.4687861E-16 Laplacian 0.9566051E-01 (-1/4)Del**2(Rho)) -0.2391513E-01 Diamond 0.1942162E-01 Metallicity 0.1592456E+01 Ellipticity 0.1728307E+00 Gb(Abramov) 0.2229072E-01 Vb(Abramov) -0.2066630E-01 Hb(Abramov) 0.1624412E-02 Ex_ueg -0.5546273E-02 Ec_ueg -0.1114431E-02 Delta_ex -0.6675025E-02 Delta_ec 0.2861031E-02 Delta_et -0.2511051E-01 Pxc 0.4976775E+01 Qxc -0.2333084E+01 3,-1 119 3 -1 2.952366 -3.224696 -0.129080 Rho 0.2558822E+00 |GRAD(Rho)| 0.2127758E-13 GRAD(Rho)x -0.1980024E-13 GRAD(Rho)y 0.3011480E-14 GRAD(Rho)z -0.7184493E-14 Laplacian 0.9509327E+00 (-1/4)Del**2(Rho)) -0.2377332E+00 Diamond 0.3617162E+01 Metallicity 0.7473608E+01 Ellipticity 0.7000368E-02 Gb(Abramov) 0.4546095E+00 Vb(Abramov) -0.6714859E+00 Hb(Abramov) -0.2168764E+00 Ex_ueg -0.1199790E+00 Ec_ueg -0.1554391E-01 Delta_ex -0.1167612E+00 Delta_ec 0.2046786E-01 Delta_et -0.2833154E+00 Pxc 0.7718715E+01 Qxc -0.5704610E+01 3,-1 120 3 -1 3.041935 3.454585 0.109529 Rho 0.2521751E+00 |GRAD(Rho)| 0.7329978E-15 GRAD(Rho)x 0.3446679E-15 GRAD(Rho)y 0.6345835E-15 GRAD(Rho)z 0.1256726E-15 Laplacian 0.9061859E+00 (-1/4)Del**2(Rho)) -0.2265465E+00 Diamond 0.3393051E+01 Metallicity 0.7654193E+01 Ellipticity 0.3764188E-02 Gb(Abramov) 0.4400361E+00 Vb(Abramov) -0.6535256E+00 Hb(Abramov) -0.2134896E+00 Ex_ueg -0.1176670E+00 Ec_ueg -0.1528480E-01 Delta_ex -0.1108711E+00 Delta_ec 0.1964677E-01 Delta_et -0.2721493E+00 Pxc 0.7698301E+01 Qxc -0.5643220E+01 3,-1 121 3 -1 -2.894061 2.082203 0.926860 Rho 0.1732772E+00 |GRAD(Rho)| 0.5428237E-15 GRAD(Rho)x -0.9291613E-16 GRAD(Rho)y 0.5242118E-15 GRAD(Rho)z -0.1059537E-15 Laplacian 0.6699829E+00 (-1/4)Del**2(Rho)) -0.1674957E+00 Diamond 0.1624104E+01 Metallicity 0.5539258E+01 Ellipticity 0.5918266E-01 Gb(Abramov) 0.2662975E+00 Vb(Abramov) -0.3650993E+00 Hb(Abramov) -0.9880177E-01 Ex_ueg -0.7134663E-01 Ec_ueg -0.9949884E-02 Delta_ex -0.7465064E-01 Delta_ec 0.1652764E-01 Delta_et -0.2244536E+00 Pxc 0.7170599E+01 Qxc -0.4516714E+01 3,-1 122 3 -1 -3.036476 3.360683 0.150801 Rho 0.2516381E+00 |GRAD(Rho)| 0.1617435E-13 GRAD(Rho)x -0.1218719E-13 GRAD(Rho)y 0.5008364E-14 GRAD(Rho)z 0.9380734E-14 Laplacian 0.9278907E+00 (-1/4)Del**2(Rho)) -0.2319727E+00 Diamond 0.3443891E+01 Metallicity 0.7448639E+01 Ellipticity 0.1902297E-02 Gb(Abramov) 0.4426286E+00 Vb(Abramov) -0.6532845E+00 Hb(Abramov) -0.2106559E+00 Ex_ueg -0.1173330E+00 Ec_ueg -0.1524733E-01 Delta_ex -0.1133555E+00 Delta_ec 0.1993837E-01 Delta_et -0.2752737E+00 Pxc 0.7695316E+01 Qxc -0.5685294E+01 3,-1 123 3 -1 0.816056 1.745608 -2.933289 Rho 0.1204203E+00 |GRAD(Rho)| 0.1748368E-12 GRAD(Rho)x -0.7089105E-13 GRAD(Rho)y 0.1415179E-12 GRAD(Rho)z -0.7426342E-13 Laplacian 0.4641777E+00 (-1/4)Del**2(Rho)) -0.1160444E+00 Diamond 0.7339656E+00 Metallicity 0.4359416E+01 Ellipticity 0.1145306E-01 Gb(Abramov) 0.1616773E+00 Vb(Abramov) -0.2073101E+00 Hb(Abramov) -0.4563285E-01 Ex_ueg -0.4391888E-01 Ec_ueg -0.6577851E-02 Delta_ex -0.4741938E-01 Delta_ec 0.1269169E-01 Delta_et -0.1636814E+00 Pxc 0.6676783E+01 Qxc -0.3736255E+01 3,-1 124 3 -1 -0.446020 -0.381422 -0.422895 Rho 0.2359085E+00 |GRAD(Rho)| 0.2213625E-14 GRAD(Rho)x 0.1419780E-14 GRAD(Rho)y 0.1219102E-14 GRAD(Rho)z 0.1182434E-14 Laplacian 0.1141015E+01 (-1/4)Del**2(Rho)) -0.2852539E+00 Diamond 0.4040930E+01 Metallicity 0.5439526E+01 Ellipticity 0.2175507E-02 Gb(Abramov) 0.4487769E+00 Vb(Abramov) -0.6122999E+00 Hb(Abramov) -0.1635230E+00 Ex_ueg -0.1076572E+00 Ec_ueg -0.1415674E-01 Delta_ex -0.1377208E+00 Delta_ec 0.2619137E-01 Delta_et -0.3662722E+00 Pxc 0.7604663E+01 Qxc -0.5258250E+01 3,-1 125 3 -1 0.736965 1.796227 3.008534 Rho 0.1514269E+00 |GRAD(Rho)| 0.3950371E-14 GRAD(Rho)x -0.2794233E-14 GRAD(Rho)y 0.2746311E-14 GRAD(Rho)z -0.5054347E-15 Laplacian 0.6464348E+00 (-1/4)Del**2(Rho)) -0.1616087E+00 Diamond 0.1351700E+01 Metallicity 0.4585921E+01 Ellipticity 0.1066228E-01 Gb(Abramov) 0.2312599E+00 Vb(Abramov) -0.3009112E+00 Hb(Abramov) -0.6965123E-01 Ex_ueg -0.5961043E-01 Ec_ueg -0.8534916E-02 Delta_ex -0.6984566E-01 Delta_ec 0.1683218E-01 Delta_et -0.2254605E+00 Pxc 0.6984302E+01 Qxc -0.4149531E+01 3,-1 126 3 -1 1.569346 -2.880193 -0.534132 Rho 0.1487945E+00 |GRAD(Rho)| 0.1051272E-15 GRAD(Rho)x 0.9074772E-16 GRAD(Rho)y -0.3740497E-16 GRAD(Rho)z -0.3764892E-16 Laplacian 0.5770131E+00 (-1/4)Del**2(Rho)) -0.1442533E+00 Diamond 0.1180309E+01 Metallicity 0.4989678E+01 Ellipticity 0.1359974E+00 Gb(Abramov) 0.2161317E+00 Vb(Abramov) -0.2880102E+00 Hb(Abramov) -0.7187846E-01 Ex_ueg -0.5823280E-01 Ec_ueg -0.8366392E-02 Delta_ex -0.6206728E-01 Delta_ec 0.1506984E-01 Delta_et -0.2012959E+00 Pxc 0.6960325E+01 Qxc -0.4118642E+01 3,-1 127 3 -1 1.749182 2.969787 0.710135 Rho 0.1841459E+00 |GRAD(Rho)| 0.5389036E-11 GRAD(Rho)x -0.3721093E-11 GRAD(Rho)y 0.1156107E-11 GRAD(Rho)z 0.3722713E-11 Laplacian 0.7627741E+00 (-1/4)Del**2(Rho)) -0.1906935E+00 Diamond 0.1965851E+01 Metallicity 0.5384607E+01 Ellipticity 0.2192566E-01 Gb(Abramov) 0.2982640E+00 Vb(Abramov) -0.4058344E+00 Hb(Abramov) -0.1075704E+00 Ex_ueg -0.7737509E-01 Ec_ueg -0.1066412E-01 Delta_ex -0.8612062E-01 Delta_ec 0.1820388E-01 Delta_et -0.2479018E+00 Pxc 0.7255646E+01 Qxc -0.4730894E+01 3,-1 128 3 -1 1.872255 3.021257 -0.793302 Rho 0.1466081E+00 |GRAD(Rho)| 0.5049202E-11 GRAD(Rho)x -0.2919451E-11 GRAD(Rho)y 0.9662346E-12 GRAD(Rho)z -0.4004702E-11 Laplacian 0.5697933E+00 (-1/4)Del**2(Rho)) -0.1424483E+00 Diamond 0.1133753E+01 Metallicity 0.4929761E+01 Ellipticity 0.2015954E-01 Gb(Abramov) 0.2120049E+00 Vb(Abramov) -0.2815615E+00 Hb(Abramov) -0.6955659E-01 Ex_ueg -0.5709469E-01 Ec_ueg -0.8226739E-02 Delta_ex -0.6095424E-01 Delta_ec 0.1472897E-01 Delta_et -0.1958637E+00 Pxc 0.6940136E+01 Qxc -0.4138392E+01 3,-1 129 3 -1 0.102479 3.105698 3.528829 Rho 0.2324082E+00 |GRAD(Rho)| 0.6600076E-15 GRAD(Rho)x -0.6757290E-16 GRAD(Rho)y -0.4981909E-15 GRAD(Rho)z -0.4276093E-15 Laplacian 0.8412700E+00 (-1/4)Del**2(Rho)) -0.2103175E+00 Diamond 0.2857333E+01 Metallicity 0.7196094E+01 Ellipticity 0.3206575E-02 Gb(Abramov) 0.3924558E+00 Vb(Abramov) -0.5745940E+00 Hb(Abramov) -0.1821382E+00 Ex_ueg -0.1055327E+00 Ec_ueg -0.1391589E-01 Delta_ex -0.1007660E+00 Delta_ec 0.1871039E-01 Delta_et -0.2586380E+00 Pxc 0.7583609E+01 Qxc -0.5385564E+01 3,-1 130 3 -1 2.849422 -1.992437 0.733891 Rho 0.1593076E+00 |GRAD(Rho)| 0.2211300E-15 GRAD(Rho)x -0.2046432E-15 GRAD(Rho)y -0.2083023E-16 GRAD(Rho)z -0.8115253E-16 Laplacian 0.6485838E+00 (-1/4)Del**2(Rho)) -0.1621460E+00 Diamond 0.1406525E+01 Metallicity 0.4974024E+01 Ellipticity 0.3843582E-01 Gb(Abramov) 0.2425169E+00 Vb(Abramov) -0.3228879E+00 Hb(Abramov) -0.8037098E-01 Ex_ueg -0.6378233E-01 Ec_ueg -0.9041972E-02 Delta_ex -0.7063568E-01 Delta_ec 0.1610485E-01 Delta_et -0.2158583E+00 Pxc 0.7054028E+01 Qxc -0.4385987E+01 3,-1 131 3 -1 -1.420675 1.123193 -3.927529 Rho 0.3331568E+00 |GRAD(Rho)| 0.4498941E-12 GRAD(Rho)x 0.2584067E-12 GRAD(Rho)y 0.3051612E-12 GRAD(Rho)z 0.2061729E-12 Laplacian -0.1757649E+01 (-1/4)Del**2(Rho)) 0.4394123E+00 Diamond 0.6317924E+01 Metallicity -0.6277143E+01 Ellipticity 0.3085736E-02 Gb(Abramov) 0.1667674E+00 Vb(Abramov) -0.7729472E+00 Hb(Abramov) -0.6061797E+00 Ex_ueg -0.1705755E+00 Ec_ueg -0.2111739E-01 Delta_ex 0.1782628E+00 Delta_ec 0.6053439E-01 Delta_et -0.1463855E+01 Pxc 0.8077490E+01 Qxc 0.2944818E+01 3,-1 132 3 -1 2.114043 0.835498 -2.878179 Rho 0.1733605E+00 |GRAD(Rho)| 0.5508863E-15 GRAD(Rho)x 0.3798773E-15 GRAD(Rho)y -0.2621330E-15 GRAD(Rho)z 0.3007577E-15 Laplacian 0.6747193E+00 (-1/4)Del**2(Rho)) -0.1686798E+00 Diamond 0.1637267E+01 Metallicity 0.5504787E+01 Ellipticity 0.4992733E-01 Gb(Abramov) 0.2672110E+00 Vb(Abramov) -0.3657421E+00 Hb(Abramov) -0.9853113E-01 Ex_ueg -0.7139242E-01 Ec_ueg -0.9955338E-02 Delta_ex -0.7519346E-01 Delta_ec 0.1665320E-01 Delta_et -0.2262016E+00 Pxc 0.7171270E+01 Qxc -0.4515255E+01 3,-1 133 3 -1 2.802231 2.010994 0.603003 Rho 0.1577446E+00 |GRAD(Rho)| 0.7166953E-09 GRAD(Rho)x 0.2666333E-09 GRAD(Rho)y -0.5277155E-09 GRAD(Rho)z 0.4050619E-09 Laplacian 0.6436816E+00 (-1/4)Del**2(Rho)) -0.1609204E+00 Diamond 0.1393533E+01 Metallicity 0.4930217E+01 Ellipticity 0.2147473E-01 Gb(Abramov) 0.2395090E+00 Vb(Abramov) -0.3180977E+00 Hb(Abramov) -0.7858863E-01 Ex_ueg -0.6294931E-01 Ec_ueg -0.8941107E-02 Delta_ex -0.7006171E-01 Delta_ec 0.1625711E-01 Delta_et -0.2182092E+00 Pxc 0.7040438E+01 Qxc -0.4309603E+01 3,-1 134 3 -1 1.793833 -2.960256 0.860863 Rho 0.1196285E+00 |GRAD(Rho)| 0.5337890E-14 GRAD(Rho)x 0.3131942E-14 GRAD(Rho)y 0.1331170E-14 GRAD(Rho)z -0.4112419E-14 Laplacian 0.4578970E+00 (-1/4)Del**2(Rho)) -0.1144743E+00 Diamond 0.7197954E+00 Metallicity 0.4370892E+01 Ellipticity 0.6338378E-02 Gb(Abramov) 0.1597086E+00 Vb(Abramov) -0.2049429E+00 Hb(Abramov) -0.4523434E-01 Ex_ueg -0.4353429E-01 Ec_ueg -0.6528712E-02 Delta_ex -0.4672455E-01 Delta_ec 0.1257470E-01 Delta_et -0.1620390E+00 Pxc 0.6668128E+01 Qxc -0.3715759E+01 3,-1 135 3 -1 1.033523 -3.788389 -1.414452 Rho 0.3339992E+00 |GRAD(Rho)| 0.6464571E-15 GRAD(Rho)x -0.1772330E-15 GRAD(Rho)y -0.3112660E-15 GRAD(Rho)z 0.5381531E-15 Laplacian -0.1733656E+01 (-1/4)Del**2(Rho)) 0.4334140E+00 Diamond 0.6253716E+01 Metallicity -0.6390859E+01 Ellipticity 0.2647722E-02 Gb(Abramov) 0.1727053E+00 Vb(Abramov) -0.7788246E+00 Hb(Abramov) -0.6061193E+00 Ex_ueg -0.1711508E+00 Ec_ueg -0.2117998E-01 Delta_ex 0.1759920E+00 Delta_ec 0.5972804E-01 Delta_et -0.1445775E+01 Pxc 0.8080782E+01 Qxc 0.2946555E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 70 110 103 66 68 119 96 97 94 98 123 73 61 129 125 74 59 108 62 101 126 130 134 120 77 133 127 88 128 122 57 51 121 52 47 114 115 48 49 46 118 86 87 75 105 82 113 80 85 90 132 100 109 95 64 124 116 117 91 131 135 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 28 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 44 2.443549 1.883401 1.799308 1.867223 1.724787 1.718914 2.375833 1.917409 1.931386 1.714930 2.010399 1.966019 2.610352 1.757827 1.904925 2.053782 1.997468 2.161373 2.380853 1.969576 1.934952 1.899188 2.013651 1.725487 2.526598 1.895808 1.832930 2.140660 1.933836 1.725386 2.405873 1.901417 1.866130 1.792753 2.393962 1.932138 1.954662 2.015893 1.910776 1.717952 2.676272 1.756869 1.957176 1.971632 2.019469 2.131091 2.502522 1.872810 1.724258 1.799039 1.864882 1.599662 2.945623 2.914189 2.939284 1.484423 1.611757 1.609318 0.979494 0.979462 0.979603 2.444916 1.883621 1.799527 1.867758 1.724799 1.718921 2.377264 1.918360 1.931635 1.714948 2.011310 1.966807 2.611572 1.757836 1.905102 2.053978 1.997843 2.162336 2.382305 1.969803 1.935594 1.899789 2.014507 1.725495 2.527487 1.896081 1.833208 2.141724 1.934446 1.725398 2.407519 1.901648 1.866655 1.792938 2.395317 1.932868 1.954914 2.016649 1.911474 1.717956 2.677128 1.756873 1.957495 1.971813 2.019795 2.131956 2.503780 1.872991 1.724262 1.799330 1.865344 1.599707 2.951499 2.918733 2.944847 1.484427 1.611819 1.609367 0.979735 0.979701 0.979845 27 27 25 26 23 22 29 26 23 21 24 25 29 23 23 24 26 28 28 23 23 23 24 21 29 25 23 25 23 21 27 25 23 26 27 26 23 24 25 21 31 21 24 24 25 28 29 26 21 24 23 21 33 33 33 20 21 21 20 20 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W Ta W W W O O W Ta W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H H 2.5397 -0.7190 2.5493 2.2953 2.5333 2.5069 2.5396 -0.7411 -0.7351 2.5336 2.3031 2.5489 -1.0654 -0.8281 -1.0713 -1.0756 -0.7218 -0.9908 -0.8434 -0.9787 -0.8440 -1.0020 -0.7058 -0.9902 -0.9911 -0.6988 -0.9487 -0.7235 -0.9784 -0.7370 -0.9079 -0.9509 -0.9122 -0.9550 -0.9808 2.1192 -0.7164 -0.9020 -0.9534 -0.9706 -0.7367 0.3046 0.3018 0.3006 2.0741 1.9770 2.1057 2.0994 2.1057 2.0978 2.0773 1.9757 1.9761 2.1053 2.0990 2.0679 1.8948 1.9169 1.8953 1.8952 1.8890 1.9294 1.9579 1.9332 1.9574 1.9293 1.8872 1.9290 1.9291 1.9800 1.9388 1.8899 1.9438 1.9768 1.9578 1.9479 1.9565 1.9478 1.9435 2.5695 1.9774 1.9593 1.9476 1.9452 1.9762 0.5934 0.5937 0.5944 6.0801 4.7020 6.0994 6.0603 6.1035 6.0902 6.0781 4.7271 4.7204 6.1029 6.0619 6.0800 5.1347 4.8680 5.1390 5.1444 4.7991 5.0321 4.8536 5.0157 4.8548 5.0458 4.7853 5.0321 5.0331 4.6779 4.9785 4.7997 5.0049 4.7214 4.9115 4.9671 4.9180 4.9713 5.0071 7.4913 4.6988 4.9048 4.9701 4.9934 4.7218 0.1020 0.1046 0.1050 3.2787 0.0400 3.2166 2.5124 3.2285 3.2765 3.2776 0.0382 0.0386 3.2292 2.5030 3.2759 0.0358 0.0433 0.0370 0.0361 0.0337 0.0293 0.0319 0.0299 0.0318 0.0269 0.0333 0.0291 0.0289 0.0408 0.0314 0.0339 0.0297 0.0389 0.0385 0.0358 0.0376 0.0359 0.0301 0.8199 0.0401 0.0379 0.0357 0.0319 0.0387 0.0000 0.0000 0.0000 14.0274 0.0000 14.0290 14.0326 14.0290 14.0286 14.0274 0.0000 0.0000 14.0290 14.0329 14.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W Ta W W W O O W Ta W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H H 2.480783 -0.733387 2.550249 2.365606 2.541710 2.508409 2.480551 -0.763003 -0.758100 2.541394 2.372141 2.477600 -1.047973 -0.900516 -1.052710 -1.052325 -0.547708 -0.952246 -0.895513 -0.964670 -0.897407 -0.994768 -0.534340 -0.953121 -0.950159 -0.711574 -0.934908 -0.547921 -0.949996 -0.758588 -0.876267 -0.912323 -0.885030 -0.910554 -0.949604 1.976041 -0.730475 -0.876437 -0.912859 -0.931901 -0.759545 0.125303 0.114290 0.111852 1.957529 -0.609478 1.967003 1.864688 1.965712 1.947473 1.956499 -0.642803 -0.630292 1.964556 1.867200 1.952655 -0.797050 -0.799644 -0.797558 -0.796895 -0.722990 -0.698361 -0.795156 -0.730728 -0.796677 -0.766972 -0.708875 -0.696190 -0.686811 -0.586880 -0.720623 -0.722060 -0.764548 -0.629261 -0.724823 -0.725945 -0.733716 -0.719098 -0.765026 1.583857 -0.605926 -0.726440 -0.725501 -0.737617 -0.632207 0.397505 0.387702 0.383772 2.076230 -0.603159 2.112978 1.956363 2.092303 2.035685 2.070723 -0.610343 -0.622947 2.090690 1.961542 2.060540 -0.850934 -0.803761 -0.850109 -0.848295 -0.706512 -0.814092 -0.771407 -0.807750 -0.773418 -0.850453 -0.734456 -0.815259 -0.804003 -0.590140 -0.785907 -0.715429 -0.827466 -0.619589 -0.743111 -0.781674 -0.752400 -0.769573 -0.827516 1.582111 -0.598151 -0.742618 -0.780119 -0.803046 -0.622715 0.419796 0.381546 0.385848 -14.27414665 -13.20589643 -17.76875138 26.34151645 -0.37230563 3.19307675 -8.85170326 6.01158646 -12.06639896 -5.63928082 -318.0705 318.4822 -47.5015 -311.4953 -6.5141 -365.0992 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 Apr18-2024 19:06:43 Nodes: 1 Procs: 1 0 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Apr18-2024 19:06:44 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Apr18-2024 19:06:45 Nodes: 1 Procs: 1 Apr18-2024 19:06:46 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr18-2024 19:06:47 Nodes: 1 Procs: 1 Apr18-2024 19:06:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr18-2024 19:06:48 Nodes: 1 Procs: 1 Apr18-2024 19:06:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr18-2024 19:06:51 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -12.73645989 -13.17720389 -12.93327106 -13.19909780 -13.32477496 -13.35653748 -13.38778866 -13.39424744 -13.40213156 -13.40665515 -13.40824947 -13.41068974 -13.41241593 -13.41364951 -13.41438666 -13.41497275 -13.41545713 -13.41589451 -13.41622068 -13.41644955 -13.41660050 -13.41668170 -13.41686098 -13.41692499 -13.41704139 -13.41708370 -13.41711604 -13.41712268 -13.41712396 -13.41713029 -13.41713850 -13.41714450 -13.41714934 GEOMETRY CONVERGED